mirror of https://gitlab.com/scemama/eplf
88 lines
2.7 KiB
Plaintext
88 lines
2.7 KiB
Plaintext
In theory, the @eplf can be computed from any kind of wave function (but note
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that the present code is written in the Restricted Hartree-Fock framework).
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The first step is to calculate a wave function using a quantum
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chemistry code. Then, the parameters of the wave function need to be saved in
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the @ezfio database in order to be communicated to the @exe fortran program.
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@section Wave function preparation
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@macro gamess
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{@acronym{GAMESS} }
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@end macro
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@macro mcscf
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{@acronym{MCSCF} }
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@end macro
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@macro scf
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{@acronym{SCF} }
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@end macro
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@macro cas
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{@acronym{CAS-SCF} }
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@end macro
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@macro rhf
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{@acronym{RHF} }
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@end macro
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@macro ci
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{@acronym{CI} }
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@end macro
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Wave functions calculated using Gaussian, Molpro and @gamess can be read from
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the output files. A major constraint is to realize a @emph{single point}
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calculation, all the following quantities appearing in the output file:
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@itemize
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@item The basis set
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@item The full set of MOs
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@item The coefficients of the Slater determinant expansion for @ci wave functions.
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@end itemize
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@subsection Using Gaussian
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In the Gaussian input file, use the keywords @code{GFPRINT} and @code{pop=Full}.
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In the case of @cas wave functions, use the @code{#p} keyword and the @code{SlaterDet}
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attribute of the @code{CAS} keyword.
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When doing a @cas with Gaussian, first do the Hartree-Fock calculation saving the checkpoint
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file and then do the @cas in a second step.
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@subsection Using Molpro
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Use the following options in the Molpro input file:
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@itemize @bullet
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@item @code{print,basis;}
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@item @code{gprint,civector;}
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@item @code{gprint,orbital;}
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@item @code{gthresh,printci=0.;} for @mcscf calculations
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@end itemize
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An @rhf calculation is mandatory before any @mcscf calculation, since some
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information is printed only the @rhf part. Be sure to print @emph{all} molecular
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orbitals using the @code{orbprint} keyword, and to use the same spin multiplicity
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and charge between the @rhf and the @cas.
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@subsection Using @gamess
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For @mcscf calculations, first compute the @mcscf single-point wave function
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with the @acronym{GUGA} algorithm. Then, put the the @mcscf orbitals (of the
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@code{.dat} file) in the @gamess input file, and run a single-point
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@acronym{GUGA} @ci calculation with
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the following keywords:
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@itemize @bullet
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@item
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@code{PRTTOL=0.0001} in the @code{$GUGDIA} group to use a threshold of @math{10^{-4}} on
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the @ci coefficients
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@item
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@code{NPRT=2} in the @code{$CIDRT} group to print the CSF expansions in terms of Slater determinants
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@item
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@code{PRTMO=.T.} in the @code{$GUESS} group to print the molecular orbitals
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@end itemize
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@subsection Using your own code
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Any other code producing a wave function can be used, as long as you are able to gather all
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the needed data.
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